2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid

C14H18N2O5 — CID 62818222

IUPAC2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cccc(C)c1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-5-15(14(3,4)13(18)19)12(17)10-8-6-7-9(2)11(10)16(20)21/h6-8H,5H2,1-4H3,(H,18,19)
InChIKeyYSAJGYQDMARJRX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.23
Rot. Bonds5

About 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid

2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 62818222) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
PubChem CID62818222
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cccc(C)c1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-5-15(14(3,4)13(18)19)12(17)10-8-6-7-9(2)11(10)16(20)21/h6-8H,5H2,1-4H3,(H,18,19)
InChIKeyYSAJGYQDMARJRX-UHFFFAOYSA-N
XLogP2.23
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
2-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461617
N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
CID 78971101
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
silver 3-methyl-2-nitrobenzoate
CID 162078770
2-[ethyl(quinoline-8-carbonyl)amino]-2-methylpropanoic acid
CID 62818606
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
2-[ethyl-(6-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62823687

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid (CID 62818222) is 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid is CCN(C(=O)c1cccc(C)c1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is YSAJGYQDMARJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-5-15(14(3,4)13(18)19)12(17)10-8-6-7-9(2)11(10)16(20)21/h6-8H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62818222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).